Hello, I am afraid that in AllChem.GetConfomerRMSD: one doesn't get the RMSD between the two conformers but an upper bound of it.
I understand from the doc that if they are aligned, they are aligned to the first conformer of the molecule. To get the real RMSD between two conformers, they must be superimposed together, not to a third conformer. Please tell me if I'm wrong. Regards, F. ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
